@MOLECULE DB01420 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7693 -3.0575 -1.9953 O.2 1 noname -0.3012 2 C1 -2.8038 -2.7399 -1.2677 C.2 1 noname 0.0936 3 C2 -2.7459 -2.9686 0.1705 C.2 1 noname 0.0227 4 C3 -1.5091 -2.0500 -1.7785 C.3 1 noname 0.0110 5 C4 -2.2567 -2.0404 1.0257 C.2 1 noname -0.0341 6 C5 -0.9982 -0.9137 -0.8257 C.3 1 noname -0.0366 7 C6 -1.7150 -0.7134 0.5685 C.3 1 noname -0.0076 8 C7 -2.2098 -2.5173 2.4086 C.3 1 noname -0.0307 9 C8 -0.6620 -0.1274 1.6028 C.3 1 noname -0.0291 10 C9 -2.8996 0.2764 0.3299 C.3 1 noname -0.0556 11 C10 -1.9866 -1.4294 3.4745 C.3 1 noname -0.0461 12 C11 -0.9563 -0.2978 3.1393 C.3 1 noname -0.0340 13 C12 0.0421 1.2733 1.3896 C.3 1 noname -0.0487 14 C13 0.4663 -0.4927 3.7410 C.3 1 noname -0.0302 15 C14 1.4289 1.3075 2.0986 C.3 1 noname -0.0448 16 C15 1.3454 0.7664 3.5567 C.3 1 noname -0.0025 17 C16 0.7638 -0.9448 5.1801 C.3 1 noname -0.0470 18 C17 2.6548 0.2057 4.1020 C.3 1 noname 0.0729 19 C18 0.7491 1.8181 4.4943 C.3 1 noname -0.0569 20 C19 2.2913 -0.8001 5.2000 C.3 1 noname -0.0252 21 O2 3.4244 1.2597 4.6616 O.3 1 noname -0.2044 22 C20 4.6511 1.5346 4.1696 C.2 1 noname 0.1409 23 O3 5.3286 2.4625 4.6622 O.2 1 noname -0.2540 24 C21 5.1865 0.7482 3.0621 C.3 1 noname 0.0308 25 C22 5.4716 1.6689 1.8738 C.3 1 noname -0.0560 26 H1 -3.0903 -3.8922 0.6358 H 1 noname 0.0659 27 H2 -0.7390 -2.8213 -1.7710 H 1 noname 0.0350 28 H3 -1.7823 -1.5617 -2.7139 H 1 noname 0.0350 29 H4 0.0233 -1.2017 -0.5776 H 1 noname 0.0280 30 H5 -1.1864 0.0096 -1.3736 H 1 noname 0.0280 31 H6 -3.2030 -2.9283 2.5892 H 1 noname 0.0313 32 H7 -1.3361 -3.1682 2.4431 H 1 noname 0.0313 33 H8 0.0718 -0.8628 1.2729 H 1 noname 0.0314 34 H9 -3.2956 0.6073 1.2900 H 1 noname 0.0239 35 H10 -2.5443 1.1393 -0.2334 H 1 noname 0.0239 36 H11 -3.6856 -0.2266 -0.2334 H 1 noname 0.0239 37 H12 -2.9501 -0.9278 3.5643 H 1 noname 0.0273 38 H13 -1.5669 -1.9606 4.3288 H 1 noname 0.0273 39 H14 -1.4647 0.5581 3.5832 H 1 noname 0.0309 40 H15 0.2433 1.3651 0.3223 H 1 noname 0.0270 41 H16 -0.5761 2.0162 1.8936 H 1 noname 0.0270 42 H17 0.6861 -1.3871 3.1581 H 1 noname 0.0312 43 H18 2.0691 0.6151 1.5518 H 1 noname 0.0273 44 H19 1.7059 2.3587 2.1781 H 1 noname 0.0273 45 H20 0.3352 -0.2186 5.8708 H 1 noname 0.0270 46 H21 0.5119 -2.0011 5.2743 H 1 noname 0.0270 47 H22 3.2873 -0.2206 3.3233 H 1 noname 0.0615 48 H23 0.9182 1.5200 5.5291 H 1 noname 0.0237 49 H24 1.2264 2.7808 4.3110 H 1 noname 0.0237 50 H25 -0.3220 1.9029 4.3110 H 1 noname 0.0237 51 H26 2.5630 -0.3505 6.1551 H 1 noname 0.0293 52 H27 2.7131 -1.7627 4.9111 H 1 noname 0.0293 53 H28 6.1413 0.3532 3.4090 H 1 noname 0.0369 54 H29 4.3896 0.0660 2.7662 H 1 noname 0.0369 55 H30 5.6835 1.0668 0.9903 H 1 noname 0.0236 56 H31 4.6017 2.2979 1.6847 H 1 noname 0.0236 57 H32 6.3326 2.2979 2.0999 H 1 noname 0.0236 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 21 22 1 26 22 23 2 27 22 24 1 28 24 25 1 29 3 26 1 30 4 27 1 31 4 28 1 32 6 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 25 57 1 @SUBSTRUCTURE 1 noname 1